F. Hutschka

TL;DR: A theoretical study of the alkylation reaction of toluene with methanol catalyzed by the acidic Mordenite is reported, and the activation energy barrier of p-xylene formation is found to be approximately 20 kJ/mol lower than the corresponding values for the formation of its isomers.

TL;DR: In this article, the effect of the zeolite micropore dimension to reactivity was investigated using periodic density functional theory method, and the results confirmed the predicted reactivity trends, with activation energies of isobutene chemisorption around 100 and 25 kJ/mol for primary and tertiary transition states, respectively.

TL;DR: A periodic density functional theory (DFT) study of the isomerization reactions of toluene and xylene catalyzed by acidic mordenite is reported, finding complex relationships are found between zeolite topology and reaction pathways.

TL;DR: In this article, the adsorption of two molecular species (water and hydrogen sulfide) was studied using a DFT plane-wave pseudopotential method, and it was shown that both molecules were adsorbed on the (100) surface and dissociated on the 110D surface.

TL;DR: In this article, density functional theory (DFT) periodic structure calculations have been employed to investigate the interaction of propylene within the acidic chabazite zeolite (Si/Al = 11).